MMsINC Database Search


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MMsINC code: MMs02024477

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

s1cc(nc1-c1ccc(OC)cc1)CCNS(=O)(=O)c1ccccc1

InChI:

InChI=1/C18H18N2O3S2/c1-23-16-9-7-14(8-10-16)18-20-15(13-24-18)11-12-19-25(21,22)17-5-3-2-4-6-17/h2-10,13,19H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0874 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -4.81082	SlogP: 3.33967	Reactive groups: 0

Topological Properties
Globularity: 0.0531588	Sterimol/B1: 2.9754	Sterimol/B2: 3.3893	Sterimol/B3: 3.95455
Sterimol/B4: 9.33599	Sterimol/L: 15.9417

Surface and Volume Properties
Accessible surface: 633.287	Positive charged surface: 353.171	Negative charged surface: 280.116	Volume: 337.875
Hydrophobic surface: 529.131	Hydrophilic surface: 104.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.